GENERAL INFO

Title: 000129309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.824829824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3347 -0.5855 -0.1425 4.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9967 -99.0283 -90.3060 -8.2901 -4.7230 -6.0086

JOB |

Energies

Energy Value Units
SCF Done: -761.824807235 Eh
Zero-point correction 0.237506 Eh
Thermal correction to Energy 0.253608 Eh
Thermal correction to Enthalpy 0.254552 Eh
Thermal correction to Gibbs Free Energy 0.191481 Eh
Sum of electronic and zero-point Energies -761.587301 Eh
Sum of electronic and thermal Energies -761.571199 Eh
Sum of electronic and thermal Enthalpies -761.570255 Eh
Sum of electronic and thermal Free Energies -761.633327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3421 -0.5468 -0.0408 4.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9465 -101.6887 -87.4760 -9.7668 -0.5091 -1.7681

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